2-(cyclopropylmethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 355721
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1(c2c(nc(n1)CC1CC1)CCNCC2)N(Cc1nccnc1)C
• Canonical SMILES: CN(c1nc(CC2CC2)nc2c1CCNCC2)Cc1cnccn1
• InChI: InChI=1S/C18H24N6/c1-24(12-14-11-20-8-9-21-14)18-15-4-6-19-7-5-16(15)22-17(23-18)10-13-2-3-13/h8-9,11,13,19H,2-7,10,12H2,1H3
• InChIKey: OJGRWXARBKEUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(cyclopropylmethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(cyclopropylmethyl)-N-methyl-N-(pyrazin-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7131712
• LogD (pH = 7.4): -0.50690264
• Log P: 1.6134281
• 摩尔折射率: 94.5745 cm^3
• 极化性: 35.72243 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.19
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5