1,3-dimethyl-6-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 599116
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCC(CC2)c2nnc3n2CCCCC3)n(c(=O)n1C)C
• InChI: InChI=1S/C19H26N6O3/c1-22-14(12-16(26)23(2)19(22)28)18(27)24-10-7-13(8-11-24)17-21-20-15-6-4-3-5-9-25(15)17/h12-13H,3-11H2,1-2H3
• InChIKey: AQTLNAHJNPBZFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine-1-carbonyl)pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3636799
• LogD (pH = 7.4): -0.36318287
• Log P: -0.36317652
• 摩尔折射率: 105.5262 cm^3
• 极化性: 38.69968 Å^3
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.38
• 极化表面积: 95.02 Å^2
• 可自由旋转的化学键: 2