N,N,4-trimethyl-5-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)pyrimidin-2-amine

• ChemBase编号: 635956
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(n2c(nn1)cccc2)C1CN(C(=O)c2c(nc(nc2)N(C)C)C)CCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C19H23N7O/c1-13-15(11-20-19(21-13)24(2)3)18(27)25-9-6-7-14(12-25)17-23-22-16-8-4-5-10-26(16)17/h4-5,8,10-11,14H,6-7,9,12H2,1-3H3
• InChIKey: CAZOATSAPGRZDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-[(3-[1,2,4]triazolo[4,3-a]pyridin-3-yl-1-piperidinyl)carbonyl]-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.63930297
• LogD (pH = 7.4): 0.64043975
• Log P: 0.64045423
• 摩尔折射率: 106.7377 cm^3
• 极化性: 38.134655 Å^3
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.18
• 极化表面积: 79.52 Å^2
• 可自由旋转的化学键: 3