2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 623884
• 分子式: C20H28N6
• 平均质量: 352.47652
• 单一同位素质量: 352.23754493
• SMILES: n1c(c2c(nc1C1CC1)CCNCC2)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(c1nc(nc2c1CCNCC2)C1CC1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H28N6/c1-26(12-18-14-4-2-3-5-17(14)24-25-18)20-15-8-10-21-11-9-16(15)22-19(23-20)13-6-7-13/h13,21H,2-12H2,1H3,(H,24,25)
• InChIKey: BBYVVVDECAZPBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-cyclopropyl-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.017069688
• LogD (pH = 7.4): 1.1785161
• Log P: 3.2959397
• 摩尔折射率: 105.5143 cm^3
• 极化性: 38.96189 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.89
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4